MMsINC Database Search


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MMsINC code: MMs03325666

Type: Neutral
Formula: C₂₁H₁₈ClN₃O

SMILES:

Clc1cc(C2NC(N=C(C2)c2ccccc2)c2cccnc2)c(O)cc1

InChI:

InChI=1/C21H18ClN3O/c22-16-8-9-20(26)17(11-16)19-12-18(14-5-2-1-3-6-14)24-21(25-19)15-7-4-10-23-13-15/h1-11,13,19,21,25-26H,12H2/t19-,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8595 kcal/mol

Physical Properties
Molecular Weight: 363.848 g/mol	logS: -4.11299	SlogP: 4.8541	Reactive groups: 0

Topological Properties
Globularity: 0.167799	Sterimol/B1: 3.01768	Sterimol/B2: 3.81959	Sterimol/B3: 4.78914
Sterimol/B4: 9.35561	Sterimol/L: 14.7967

Surface and Volume Properties
Accessible surface: 598.805	Positive charged surface: 328.223	Negative charged surface: 270.582	Volume: 340.875
Hydrophobic surface: 522.911	Hydrophilic surface: 75.894

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.